5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole

C17H21N3S — CID 115419371

IUPAC5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole
SMILESCC1Cc2sc(CN3CCNCC3)nc2-c2ccccc21
InChIInChI=1S/C17H21N3S/c1-12-10-15-17(14-5-3-2-4-13(12)14)19-16(21-15)11-20-8-6-18-7-9-20/h2-5,12,18H,6-11H2,1H3
InChIKeyIRXNNJYTTPVDOL-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.87
Rot. Bonds2

About 5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole

5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole (PubChem CID 115419371) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole
PubChem CID115419371
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole
SMILESCC1Cc2sc(CN3CCNCC3)nc2-c2ccccc21
InChIInChI=1S/C17H21N3S/c1-12-10-15-17(14-5-3-2-4-13(12)14)19-16(21-15)11-20-8-6-18-7-9-20/h2-5,12,18H,6-11H2,1H3
InChIKeyIRXNNJYTTPVDOL-UHFFFAOYSA-N
XLogP2.87
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-piperidin-3-yl-4,5-dihydrobenzo[e][1,3]benzothiazole
CID 115419359
2,2-dimethyl-1-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propan-1-amine
CID 115419355
2-methyl-1-(5-methyl-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propan-1-amine
CID 115419349
2-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridine
CID 65335054
1-[4-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 75369185
5-methyl-2-(piperazin-1-ylmethyl)-1,3-benzothiazole
CID 62309454
1-[[6-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]piperazine;tetrahydrochloride
CID 18770451
azane;1-benzylpiperazine
CID 174866973
2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 65449041
2-[(2-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 55104966
1-[(2,6-dichlorophenyl)methyl]piperazine
CID 770796
2-methyl-4-(piperazin-1-ylmethyl)-1,3-benzoxazole
CID 82510160

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole?
The IUPAC name of 5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole (CID 115419371) is 5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole.
What is the SMILES notation for 5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole?
The canonical SMILES for 5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole is CC1Cc2sc(CN3CCNCC3)nc2-c2ccccc21.
What is the InChIKey of 5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole?
The InChIKey is IRXNNJYTTPVDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-12-10-15-17(14-5-3-2-4-13(12)14)19-16(21-15)11-20-8-6-18-7-9-20/h2-5,12,18H,6-11H2,1H3.
What are the key properties of 5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole?
5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole has a molecular weight of 299.44 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(piperazin-1-ylmethyl)-4,5-dihydrobenzo[e][1,3]benzothiazole is sourced from PubChem (CID 115419371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).